USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 389 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 CYS SG : rot 146:sc= -0.432 USER MOD Set 1.2: A 34 CYS SG : rot -54:sc= -1.2 USER MOD Set 1.3: A 36 SER OG : rot 180:sc= 0 USER MOD Set 1.4: A 56 HIS : no HD1:sc= -10.9! C(o=-13!,f=-13!) USER MOD Set 1.5: A 59 CYS SG : rot 133:sc= 0.00291 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -7.15! C(o=-13!,f=-16!) USER MOD Set 2.2: A 48 CYS SG : rot 134:sc= -1.32! USER MOD Set 2.3: A 51 CYS SG : rot -73:sc= -2.71! USER MOD Set 2.4: A 67 CYS SG : rot -70:sc= -2.31 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -132:sc=-0.00533 (180deg=-0.511) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -1.93! K(o=-1.9!,f=-1.1) USER MOD Single : A 24 THR OG1 : rot 160:sc= -0.606 USER MOD Single : A 25 TYR OH : rot 117:sc= -2.62! USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 160:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -1.91 X(o=-1.9,f=-1.5) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -2.17 X(o=-2.2,f=-1.8) USER MOD Single : A 44 GLN : amide:sc= 0.55 K(o=0.55,f=-12!) USER MOD Single : A 46 MET CE :methyl 173:sc= -0.214 (180deg=-0.325) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -171:sc= 0 (180deg=-0.0643) USER MOD Single : A 54 ASN : amide:sc= 0.276 K(o=0.28,f=-3.5!) USER MOD Single : A 57 LYS NZ :NH3+ -165:sc=-0.00374 (180deg=-0.103) USER MOD Single : A 58 GLN : amide:sc= -0.016 K(o=-0.016,f=-1.4) USER MOD Single : A 62 ASN : amide:sc= -0.213 X(o=-0.21,f=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 12.556 12.654 -0.706 1.00 0.00 N ATOM 176 CA SER A 16 11.750 11.912 -1.669 1.00 0.00 C ATOM 177 C SER A 16 11.791 10.416 -1.373 1.00 0.00 C ATOM 178 O SER A 16 11.570 9.590 -2.259 1.00 0.00 O ATOM 179 CB SER A 16 12.247 12.176 -3.092 1.00 0.00 C ATOM 180 OG SER A 16 11.759 13.413 -3.581 1.00 0.00 O ATOM 0 HA SER A 16 10.718 12.254 -1.583 1.00 0.00 H new ATOM 0 HB2 SER A 16 13.337 12.181 -3.105 1.00 0.00 H new ATOM 0 HB3 SER A 16 11.924 11.369 -3.749 1.00 0.00 H new ATOM 0 HG SER A 16 12.092 13.559 -4.491 1.00 0.00 H new ATOM 186 N LYS A 17 12.074 10.075 -0.121 1.00 0.00 N ATOM 187 CA LYS A 17 12.143 8.679 0.295 1.00 0.00 C ATOM 188 C LYS A 17 10.756 8.044 0.302 1.00 0.00 C ATOM 189 O LYS A 17 9.743 8.743 0.349 1.00 0.00 O ATOM 190 CB LYS A 17 12.772 8.570 1.686 1.00 0.00 C ATOM 191 CG LYS A 17 14.276 8.784 1.691 1.00 0.00 C ATOM 192 CD LYS A 17 15.007 7.622 1.039 1.00 0.00 C ATOM 193 CE LYS A 17 15.271 6.502 2.033 1.00 0.00 C ATOM 194 NZ LYS A 17 14.244 5.427 1.944 1.00 0.00 N ATOM 0 H LYS A 17 12.259 10.746 0.624 1.00 0.00 H new ATOM 0 HA LYS A 17 12.765 8.143 -0.422 1.00 0.00 H new ATOM 0 HB2 LYS A 17 12.307 9.303 2.345 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.552 7.586 2.099 1.00 0.00 H new ATOM 0 HG2 LYS A 17 14.515 9.707 1.163 1.00 0.00 H new ATOM 0 HG3 LYS A 17 14.624 8.904 2.717 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.416 7.240 0.207 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.952 7.972 0.624 1.00 0.00 H new ATOM 0 HE2 LYS A 17 16.258 6.078 1.848 1.00 0.00 H new ATOM 0 HE3 LYS A 17 15.284 6.909 3.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.904 5.192 2.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.446 5.756 1.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 14.664 4.581 1.508 1.00 0.00 H new ATOM 208 N HIS A 18 10.717 6.716 0.257 1.00 0.00 N ATOM 209 CA HIS A 18 9.453 5.988 0.261 1.00 0.00 C ATOM 210 C HIS A 18 9.087 5.542 1.673 1.00 0.00 C ATOM 211 O HIS A 18 9.954 5.159 2.459 1.00 0.00 O ATOM 212 CB HIS A 18 9.538 4.773 -0.664 1.00 0.00 C ATOM 213 CG HIS A 18 9.191 5.080 -2.088 1.00 0.00 C ATOM 214 ND1 HIS A 18 7.895 5.098 -2.560 1.00 0.00 N ATOM 215 CD2 HIS A 18 9.979 5.383 -3.146 1.00 0.00 C ATOM 216 CE1 HIS A 18 7.902 5.397 -3.847 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.154 5.576 -4.227 1.00 0.00 N ATOM 0 H HIS A 18 11.546 6.122 0.217 1.00 0.00 H new ATOM 0 HA HIS A 18 8.674 6.659 -0.102 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.548 4.366 -0.624 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.867 3.997 -0.294 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.056 5.459 -3.141 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.031 5.481 -4.481 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.459 5.818 -5.170 1.00 0.00 H new ATOM 225 N LYS A 19 7.798 5.595 1.990 1.00 0.00 N ATOM 226 CA LYS A 19 7.316 5.196 3.307 1.00 0.00 C ATOM 227 C LYS A 19 6.561 3.873 3.232 1.00 0.00 C ATOM 228 O LYS A 19 5.527 3.700 3.878 1.00 0.00 O ATOM 229 CB LYS A 19 6.408 6.281 3.891 1.00 0.00 C ATOM 230 CG LYS A 19 7.164 7.493 4.409 1.00 0.00 C ATOM 231 CD LYS A 19 6.220 8.627 4.770 1.00 0.00 C ATOM 232 CE LYS A 19 5.880 9.477 3.555 1.00 0.00 C ATOM 233 NZ LYS A 19 6.954 10.464 3.251 1.00 0.00 N ATOM 0 H LYS A 19 7.067 5.911 1.352 1.00 0.00 H new ATOM 0 HA LYS A 19 8.180 5.065 3.958 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.702 6.603 3.125 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.822 5.854 4.705 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.748 7.211 5.285 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.870 7.833 3.652 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.304 8.218 5.197 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.677 9.253 5.537 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.726 8.831 2.691 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.942 10.003 3.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.685 11.024 2.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.084 11.097 4.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.843 9.961 3.058 1.00 0.00 H new ATOM 247 N PHE A 20 7.085 2.942 2.442 1.00 0.00 N ATOM 248 CA PHE A 20 6.460 1.634 2.284 1.00 0.00 C ATOM 249 C PHE A 20 6.283 0.948 3.636 1.00 0.00 C ATOM 250 O PHE A 20 7.163 1.006 4.495 1.00 0.00 O ATOM 251 CB PHE A 20 7.301 0.752 1.359 1.00 0.00 C ATOM 252 CG PHE A 20 7.324 1.228 -0.065 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.143 1.475 -0.746 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.527 1.427 -0.723 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.160 1.914 -2.057 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.551 1.866 -2.034 1.00 0.00 C ATOM 257 CZ PHE A 20 7.366 2.109 -2.702 1.00 0.00 C ATOM 0 H PHE A 20 7.941 3.069 1.901 1.00 0.00 H new ATOM 0 HA PHE A 20 5.476 1.781 1.839 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.323 0.713 1.737 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.911 -0.266 1.387 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.198 1.323 -0.247 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.456 1.237 -0.206 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.232 2.104 -2.576 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.495 2.019 -2.536 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.383 2.451 -3.726 1.00 0.00 H new ATOM 267 N LYS A 21 5.138 0.300 3.819 1.00 0.00 N ATOM 268 CA LYS A 21 4.843 -0.398 5.065 1.00 0.00 C ATOM 269 C LYS A 21 4.090 -1.697 4.796 1.00 0.00 C ATOM 270 O LYS A 21 3.135 -1.722 4.019 1.00 0.00 O ATOM 271 CB LYS A 21 4.020 0.498 5.992 1.00 0.00 C ATOM 272 CG LYS A 21 3.424 -0.239 7.179 1.00 0.00 C ATOM 273 CD LYS A 21 3.282 0.672 8.387 1.00 0.00 C ATOM 274 CE LYS A 21 4.631 0.970 9.022 1.00 0.00 C ATOM 275 NZ LYS A 21 4.519 1.971 10.119 1.00 0.00 N ATOM 0 H LYS A 21 4.398 0.243 3.119 1.00 0.00 H new ATOM 0 HA LYS A 21 5.789 -0.641 5.549 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.653 1.307 6.358 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.215 0.957 5.419 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.447 -0.639 6.907 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.056 -1.089 7.435 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.806 1.605 8.086 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.628 0.203 9.122 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.059 0.048 9.414 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.317 1.341 8.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.460 2.147 10.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.134 2.860 9.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.885 1.606 10.858 1.00 0.00 H new ATOM 289 N ILE A 22 4.525 -2.773 5.443 1.00 0.00 N ATOM 290 CA ILE A 22 3.890 -4.074 5.275 1.00 0.00 C ATOM 291 C ILE A 22 2.459 -4.059 5.801 1.00 0.00 C ATOM 292 O ILE A 22 2.228 -3.908 7.001 1.00 0.00 O ATOM 293 CB ILE A 22 4.679 -5.182 5.998 1.00 0.00 C ATOM 294 CG1 ILE A 22 4.143 -6.560 5.601 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.601 -4.991 7.505 1.00 0.00 C ATOM 296 CD1 ILE A 22 4.316 -6.876 4.132 1.00 0.00 C ATOM 0 H ILE A 22 5.315 -2.769 6.088 1.00 0.00 H new ATOM 0 HA ILE A 22 3.879 -4.285 4.206 1.00 0.00 H new ATOM 0 HB ILE A 22 5.725 -5.119 5.698 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.652 -7.322 6.191 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.084 -6.616 5.854 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.163 -5.782 8.002 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.024 -4.022 7.771 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.559 -5.032 7.823 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.914 -7.867 3.923 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.783 -6.135 3.535 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.376 -6.853 3.877 1.00 0.00 H new ATOM 308 N HIS A 23 1.500 -4.218 4.894 1.00 0.00 N ATOM 309 CA HIS A 23 0.090 -4.225 5.266 1.00 0.00 C ATOM 310 C HIS A 23 -0.688 -5.236 4.429 1.00 0.00 C ATOM 311 O HIS A 23 -0.228 -5.669 3.372 1.00 0.00 O ATOM 312 CB HIS A 23 -0.513 -2.831 5.092 1.00 0.00 C ATOM 313 CG HIS A 23 -0.267 -1.923 6.258 1.00 0.00 C ATOM 314 ND1 HIS A 23 -0.083 -0.562 6.126 1.00 0.00 N ATOM 315 CD2 HIS A 23 -0.178 -2.186 7.582 1.00 0.00 C ATOM 316 CE1 HIS A 23 0.111 -0.029 7.319 1.00 0.00 C ATOM 317 NE2 HIS A 23 0.057 -0.993 8.220 1.00 0.00 N ATOM 0 H HIS A 23 1.674 -4.344 3.897 1.00 0.00 H new ATOM 0 HA HIS A 23 0.019 -4.515 6.314 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.099 -2.375 4.193 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.588 -2.926 4.936 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.274 -3.154 8.050 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.284 1.017 7.523 1.00 0.00 H new ATOM 0 HE2 HIS A 23 0.171 -0.871 9.226 1.00 0.00 H new ATOM 325 N THR A 24 -1.870 -5.611 4.909 1.00 0.00 N ATOM 326 CA THR A 24 -2.711 -6.572 4.207 1.00 0.00 C ATOM 327 C THR A 24 -3.675 -5.869 3.258 1.00 0.00 C ATOM 328 O THR A 24 -4.255 -4.838 3.599 1.00 0.00 O ATOM 329 CB THR A 24 -3.518 -7.438 5.192 1.00 0.00 C ATOM 330 OG1 THR A 24 -2.634 -8.074 6.122 1.00 0.00 O ATOM 331 CG2 THR A 24 -4.326 -8.492 4.450 1.00 0.00 C ATOM 0 H THR A 24 -2.266 -5.263 5.782 1.00 0.00 H new ATOM 0 HA THR A 24 -2.044 -7.215 3.633 1.00 0.00 H new ATOM 0 HB THR A 24 -4.207 -6.789 5.732 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.138 -8.350 6.916 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.888 -9.091 5.167 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.018 -8.004 3.764 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.652 -9.137 3.887 1.00 0.00 H new ATOM 339 N TYR A 25 -3.842 -6.433 2.067 1.00 0.00 N ATOM 340 CA TYR A 25 -4.735 -5.859 1.068 1.00 0.00 C ATOM 341 C TYR A 25 -5.998 -6.702 0.918 1.00 0.00 C ATOM 342 O TYR A 25 -5.982 -7.911 1.145 1.00 0.00 O ATOM 343 CB TYR A 25 -4.021 -5.746 -0.280 1.00 0.00 C ATOM 344 CG TYR A 25 -2.693 -5.028 -0.204 1.00 0.00 C ATOM 345 CD1 TYR A 25 -1.595 -5.621 0.409 1.00 0.00 C ATOM 346 CD2 TYR A 25 -2.535 -3.758 -0.744 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.380 -4.969 0.483 1.00 0.00 C ATOM 348 CE2 TYR A 25 -1.322 -3.099 -0.677 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.248 -3.708 -0.062 1.00 0.00 C ATOM 350 OH TYR A 25 0.961 -3.055 0.008 1.00 0.00 O ATOM 0 H TYR A 25 -3.370 -7.287 1.770 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.022 -4.863 1.404 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.861 -6.747 -0.682 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.669 -5.221 -0.982 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.694 -6.609 0.835 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.374 -3.277 -1.224 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.462 -5.443 0.965 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.216 -2.113 -1.104 1.00 0.00 H new ATOM 0 HH TYR A 25 1.309 -2.914 -0.897 1.00 0.00 H new ATOM 360 N GLY A 26 -7.093 -6.052 0.534 1.00 0.00 N ATOM 361 CA GLY A 26 -8.350 -6.755 0.359 1.00 0.00 C ATOM 362 C GLY A 26 -8.822 -6.751 -1.081 1.00 0.00 C ATOM 363 O GLY A 26 -10.019 -6.643 -1.349 1.00 0.00 O ATOM 0 H GLY A 26 -7.131 -5.051 0.341 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.237 -7.785 0.698 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.111 -6.294 0.989 1.00 0.00 H new ATOM 367 N SER A 27 -7.880 -6.865 -2.011 1.00 0.00 N ATOM 368 CA SER A 27 -8.206 -6.868 -3.433 1.00 0.00 C ATOM 369 C SER A 27 -6.976 -7.203 -4.271 1.00 0.00 C ATOM 370 O SER A 27 -5.837 -6.958 -3.874 1.00 0.00 O ATOM 371 CB SER A 27 -8.768 -5.508 -3.851 1.00 0.00 C ATOM 372 OG SER A 27 -7.802 -4.485 -3.688 1.00 0.00 O ATOM 0 H SER A 27 -6.885 -6.957 -1.806 1.00 0.00 H new ATOM 0 HA SER A 27 -8.962 -7.634 -3.607 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.088 -5.548 -4.892 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.651 -5.277 -3.255 1.00 0.00 H new ATOM 0 HG SER A 27 -8.185 -3.626 -3.964 1.00 0.00 H new ATOM 378 N PRO A 28 -7.210 -7.777 -5.461 1.00 0.00 N ATOM 379 CA PRO A 28 -6.134 -8.157 -6.381 1.00 0.00 C ATOM 380 C PRO A 28 -5.439 -6.946 -6.993 1.00 0.00 C ATOM 381 O PRO A 28 -6.031 -6.208 -7.781 1.00 0.00 O ATOM 382 CB PRO A 28 -6.861 -8.959 -7.464 1.00 0.00 C ATOM 383 CG PRO A 28 -8.263 -8.454 -7.433 1.00 0.00 C ATOM 384 CD PRO A 28 -8.542 -8.097 -5.999 1.00 0.00 C ATOM 0 HA PRO A 28 -5.344 -8.713 -5.876 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -6.406 -8.805 -8.443 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.821 -10.029 -7.258 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.380 -7.586 -8.081 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.959 -9.213 -7.789 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.221 -7.248 -5.921 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.004 -8.925 -5.461 1.00 0.00 H new ATOM 392 N THR A 29 -4.177 -6.746 -6.625 1.00 0.00 N ATOM 393 CA THR A 29 -3.401 -5.623 -7.136 1.00 0.00 C ATOM 394 C THR A 29 -2.149 -6.105 -7.861 1.00 0.00 C ATOM 395 O THR A 29 -1.600 -7.159 -7.539 1.00 0.00 O ATOM 396 CB THR A 29 -2.987 -4.664 -6.004 1.00 0.00 C ATOM 397 OG1 THR A 29 -2.586 -3.403 -6.552 1.00 0.00 O ATOM 398 CG2 THR A 29 -1.847 -5.252 -5.186 1.00 0.00 C ATOM 0 H THR A 29 -3.671 -7.347 -5.975 1.00 0.00 H new ATOM 0 HA THR A 29 -4.042 -5.089 -7.838 1.00 0.00 H new ATOM 0 HB THR A 29 -3.846 -4.519 -5.349 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.634 -2.714 -5.857 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.572 -4.557 -4.393 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.165 -6.197 -4.746 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.986 -5.424 -5.832 1.00 0.00 H new ATOM 406 N PHE A 30 -1.703 -5.327 -8.842 1.00 0.00 N ATOM 407 CA PHE A 30 -0.515 -5.675 -9.613 1.00 0.00 C ATOM 408 C PHE A 30 0.635 -4.723 -9.301 1.00 0.00 C ATOM 409 O PHE A 30 0.511 -3.508 -9.461 1.00 0.00 O ATOM 410 CB PHE A 30 -0.826 -5.643 -11.111 1.00 0.00 C ATOM 411 CG PHE A 30 -1.520 -6.880 -11.606 1.00 0.00 C ATOM 412 CD1 PHE A 30 -0.788 -7.981 -12.022 1.00 0.00 C ATOM 413 CD2 PHE A 30 -2.903 -6.942 -11.656 1.00 0.00 C ATOM 414 CE1 PHE A 30 -1.423 -9.121 -12.478 1.00 0.00 C ATOM 415 CE2 PHE A 30 -3.543 -8.079 -12.110 1.00 0.00 C ATOM 416 CZ PHE A 30 -2.803 -9.170 -12.523 1.00 0.00 C ATOM 0 H PHE A 30 -2.146 -4.452 -9.122 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.214 -6.684 -9.332 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.450 -4.775 -11.326 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.104 -5.512 -11.664 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.291 -7.948 -11.989 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.487 -6.092 -11.336 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.841 -9.972 -12.799 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.622 -8.115 -12.142 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.302 -10.059 -12.880 1.00 0.00 H new ATOM 426 N CYS A 31 1.754 -5.283 -8.854 1.00 0.00 N ATOM 427 CA CYS A 31 2.927 -4.485 -8.517 1.00 0.00 C ATOM 428 C CYS A 31 3.147 -3.380 -9.546 1.00 0.00 C ATOM 429 O CYS A 31 2.709 -3.488 -10.692 1.00 0.00 O ATOM 430 CB CYS A 31 4.169 -5.376 -8.436 1.00 0.00 C ATOM 431 SG CYS A 31 5.678 -4.501 -7.911 1.00 0.00 S ATOM 0 H CYS A 31 1.873 -6.287 -8.717 1.00 0.00 H new ATOM 0 HA CYS A 31 2.755 -4.023 -7.545 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.973 -6.191 -7.739 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.344 -5.827 -9.413 1.00 0.00 H new ATOM 0 HG CYS A 31 6.419 -5.300 -7.202 1.00 0.00 H new ATOM 436 N ASP A 32 3.829 -2.319 -9.130 1.00 0.00 N ATOM 437 CA ASP A 32 4.109 -1.194 -10.015 1.00 0.00 C ATOM 438 C ASP A 32 5.542 -1.254 -10.533 1.00 0.00 C ATOM 439 O ASP A 32 5.841 -0.761 -11.621 1.00 0.00 O ATOM 440 CB ASP A 32 3.873 0.129 -9.284 1.00 0.00 C ATOM 441 CG ASP A 32 3.736 1.300 -10.236 1.00 0.00 C ATOM 442 OD1 ASP A 32 2.827 1.266 -11.091 1.00 0.00 O ATOM 443 OD2 ASP A 32 4.539 2.251 -10.127 1.00 0.00 O ATOM 0 H ASP A 32 4.198 -2.214 -8.185 1.00 0.00 H new ATOM 0 HA ASP A 32 3.431 -1.256 -10.866 1.00 0.00 H new ATOM 0 HB2 ASP A 32 2.971 0.050 -8.678 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.701 0.316 -8.600 1.00 0.00 H new ATOM 448 N HIS A 33 6.426 -1.861 -9.747 1.00 0.00 N ATOM 449 CA HIS A 33 7.828 -1.986 -10.127 1.00 0.00 C ATOM 450 C HIS A 33 8.010 -3.064 -11.191 1.00 0.00 C ATOM 451 O HIS A 33 8.420 -2.779 -12.316 1.00 0.00 O ATOM 452 CB HIS A 33 8.683 -2.312 -8.902 1.00 0.00 C ATOM 453 CG HIS A 33 10.149 -2.390 -9.199 1.00 0.00 C ATOM 454 ND1 HIS A 33 11.006 -1.321 -9.046 1.00 0.00 N ATOM 455 CD2 HIS A 33 10.909 -3.420 -9.640 1.00 0.00 C ATOM 456 CE1 HIS A 33 12.230 -1.688 -9.382 1.00 0.00 C ATOM 457 NE2 HIS A 33 12.198 -2.958 -9.745 1.00 0.00 N ATOM 0 H HIS A 33 6.196 -2.274 -8.843 1.00 0.00 H new ATOM 0 HA HIS A 33 8.152 -1.032 -10.544 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.515 -1.552 -8.139 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.354 -3.263 -8.482 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.566 -4.419 -9.867 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.107 -1.058 -9.363 1.00 0.00 H new ATOM 0 HE2 HIS A 33 13.001 -3.507 -10.053 1.00 0.00 H new ATOM 465 N CYS A 34 7.702 -4.305 -10.827 1.00 0.00 N ATOM 466 CA CYS A 34 7.832 -5.427 -11.748 1.00 0.00 C ATOM 467 C CYS A 34 6.559 -5.605 -12.571 1.00 0.00 C ATOM 468 O CYS A 34 6.614 -5.834 -13.778 1.00 0.00 O ATOM 469 CB CYS A 34 8.139 -6.713 -10.979 1.00 0.00 C ATOM 470 SG CYS A 34 6.791 -7.265 -9.884 1.00 0.00 S ATOM 0 H CYS A 34 7.360 -4.558 -9.900 1.00 0.00 H new ATOM 0 HA CYS A 34 8.657 -5.213 -12.428 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.361 -7.506 -11.693 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.038 -6.561 -10.382 1.00 0.00 H new ATOM 0 HG CYS A 34 6.453 -6.294 -9.088 1.00 0.00 H new ATOM 475 N GLY A 35 5.412 -5.498 -11.907 1.00 0.00 N ATOM 476 CA GLY A 35 4.141 -5.650 -12.592 1.00 0.00 C ATOM 477 C GLY A 35 3.633 -7.078 -12.561 1.00 0.00 C ATOM 478 O GLY A 35 3.504 -7.721 -13.603 1.00 0.00 O ATOM 0 H GLY A 35 5.340 -5.309 -10.907 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.402 -4.995 -12.130 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.249 -5.328 -13.628 1.00 0.00 H new ATOM 482 N SER A 36 3.346 -7.577 -11.363 1.00 0.00 N ATOM 483 CA SER A 36 2.854 -8.940 -11.200 1.00 0.00 C ATOM 484 C SER A 36 1.825 -9.016 -10.076 1.00 0.00 C ATOM 485 O SER A 36 2.027 -8.462 -8.995 1.00 0.00 O ATOM 486 CB SER A 36 4.016 -9.892 -10.908 1.00 0.00 C ATOM 487 OG SER A 36 4.865 -10.021 -12.035 1.00 0.00 O ATOM 0 H SER A 36 3.446 -7.058 -10.491 1.00 0.00 H new ATOM 0 HA SER A 36 2.372 -9.240 -12.131 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.589 -9.522 -10.058 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.627 -10.871 -10.628 1.00 0.00 H new ATOM 0 HG SER A 36 5.600 -10.633 -11.822 1.00 0.00 H new ATOM 493 N LEU A 37 0.720 -9.705 -10.340 1.00 0.00 N ATOM 494 CA LEU A 37 -0.343 -9.854 -9.352 1.00 0.00 C ATOM 495 C LEU A 37 0.229 -10.236 -7.991 1.00 0.00 C ATOM 496 O LEU A 37 0.955 -11.222 -7.865 1.00 0.00 O ATOM 497 CB LEU A 37 -1.347 -10.913 -9.811 1.00 0.00 C ATOM 498 CG LEU A 37 -2.741 -10.831 -9.186 1.00 0.00 C ATOM 499 CD1 LEU A 37 -2.773 -11.566 -7.856 1.00 0.00 C ATOM 500 CD2 LEU A 37 -3.160 -9.380 -9.006 1.00 0.00 C ATOM 0 H LEU A 37 0.537 -10.169 -11.230 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.853 -8.896 -9.255 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.451 -10.841 -10.894 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.931 -11.897 -9.595 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.450 -11.312 -9.860 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.772 -11.497 -7.426 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.517 -12.614 -8.013 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.053 -11.115 -7.174 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.154 -9.341 -8.560 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.449 -8.874 -8.352 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.178 -8.883 -9.976 1.00 0.00 H new ATOM 512 N LEU A 38 -0.105 -9.449 -6.973 1.00 0.00 N ATOM 513 CA LEU A 38 0.374 -9.706 -5.619 1.00 0.00 C ATOM 514 C LEU A 38 -0.544 -10.685 -4.894 1.00 0.00 C ATOM 515 O LEU A 38 -1.685 -10.357 -4.568 1.00 0.00 O ATOM 516 CB LEU A 38 0.465 -8.397 -4.833 1.00 0.00 C ATOM 517 CG LEU A 38 1.564 -7.427 -5.269 1.00 0.00 C ATOM 518 CD1 LEU A 38 1.394 -6.082 -4.580 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.938 -8.010 -4.972 1.00 0.00 C ATOM 0 H LEU A 38 -0.705 -8.629 -7.060 1.00 0.00 H new ATOM 0 HA LEU A 38 1.367 -10.151 -5.689 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.494 -7.885 -4.907 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.617 -8.638 -3.781 1.00 0.00 H new ATOM 0 HG LEU A 38 1.480 -7.274 -6.345 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.185 -5.405 -4.903 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.425 -5.659 -4.843 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.450 -6.217 -3.500 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.708 -7.306 -5.289 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.032 -8.193 -3.902 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.060 -8.949 -5.513 1.00 0.00 H new ATOM 531 N TYR A 39 -0.037 -11.887 -4.643 1.00 0.00 N ATOM 532 CA TYR A 39 -0.811 -12.914 -3.956 1.00 0.00 C ATOM 533 C TYR A 39 -0.515 -12.909 -2.459 1.00 0.00 C ATOM 534 O TYR A 39 0.377 -12.202 -1.993 1.00 0.00 O ATOM 535 CB TYR A 39 -0.502 -14.292 -4.543 1.00 0.00 C ATOM 536 CG TYR A 39 -1.173 -14.547 -5.874 1.00 0.00 C ATOM 537 CD1 TYR A 39 -2.473 -15.034 -5.937 1.00 0.00 C ATOM 538 CD2 TYR A 39 -0.506 -14.303 -7.068 1.00 0.00 C ATOM 539 CE1 TYR A 39 -3.089 -15.269 -7.151 1.00 0.00 C ATOM 540 CE2 TYR A 39 -1.115 -14.533 -8.286 1.00 0.00 C ATOM 541 CZ TYR A 39 -2.407 -15.017 -8.323 1.00 0.00 C ATOM 542 OH TYR A 39 -3.016 -15.249 -9.534 1.00 0.00 O ATOM 0 H TYR A 39 0.906 -12.174 -4.905 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.869 -12.693 -4.100 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.577 -14.393 -4.664 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.816 -15.058 -3.834 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.011 -15.232 -5.022 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.506 -13.927 -7.043 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -4.100 -15.648 -7.182 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.583 -14.335 -9.205 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.399 -15.019 -10.260 1.00 0.00 H new ATOM 552 N GLY A 40 -1.273 -13.704 -1.710 1.00 0.00 N ATOM 553 CA GLY A 40 -1.078 -13.778 -0.274 1.00 0.00 C ATOM 554 C GLY A 40 -2.290 -13.300 0.501 1.00 0.00 C ATOM 555 O GLY A 40 -3.017 -12.414 0.048 1.00 0.00 O ATOM 0 H GLY A 40 -2.019 -14.298 -2.072 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.854 -14.807 0.007 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.213 -13.176 0.004 1.00 0.00 H new ATOM 559 N LEU A 41 -2.512 -13.889 1.671 1.00 0.00 N ATOM 560 CA LEU A 41 -3.646 -13.520 2.511 1.00 0.00 C ATOM 561 C LEU A 41 -3.283 -12.367 3.441 1.00 0.00 C ATOM 562 O LEU A 41 -4.005 -11.372 3.523 1.00 0.00 O ATOM 563 CB LEU A 41 -4.112 -14.724 3.331 1.00 0.00 C ATOM 564 CG LEU A 41 -5.600 -14.763 3.680 1.00 0.00 C ATOM 565 CD1 LEU A 41 -5.984 -13.554 4.518 1.00 0.00 C ATOM 566 CD2 LEU A 41 -6.443 -14.827 2.415 1.00 0.00 C ATOM 0 H LEU A 41 -1.921 -14.624 2.060 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.458 -13.195 1.860 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.865 -15.631 2.780 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.541 -14.749 4.259 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.792 -15.661 4.267 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.047 -13.599 4.757 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.405 -13.552 5.441 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.776 -12.642 3.958 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.499 -14.854 2.683 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.246 -13.947 1.802 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.188 -15.725 1.853 1.00 0.00 H new ATOM 578 N ILE A 42 -2.160 -12.506 4.137 1.00 0.00 N ATOM 579 CA ILE A 42 -1.700 -11.474 5.058 1.00 0.00 C ATOM 580 C ILE A 42 -0.277 -11.038 4.728 1.00 0.00 C ATOM 581 O ILE A 42 0.579 -11.864 4.409 1.00 0.00 O ATOM 582 CB ILE A 42 -1.751 -11.960 6.519 1.00 0.00 C ATOM 583 CG1 ILE A 42 -1.262 -10.860 7.462 1.00 0.00 C ATOM 584 CG2 ILE A 42 -0.914 -13.220 6.687 1.00 0.00 C ATOM 585 CD1 ILE A 42 -1.789 -10.996 8.874 1.00 0.00 C ATOM 0 H ILE A 42 -1.552 -13.323 4.081 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.373 -10.625 4.943 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.784 -12.197 6.772 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.172 -10.872 7.487 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -1.561 -9.891 7.063 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.960 -13.552 7.724 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -1.303 -14.004 6.038 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.121 -13.008 6.419 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.401 -10.182 9.487 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.878 -10.954 8.862 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.468 -11.950 9.292 1.00 0.00 H new ATOM 597 N HIS A 43 -0.029 -9.735 4.808 1.00 0.00 N ATOM 598 CA HIS A 43 1.292 -9.188 4.521 1.00 0.00 C ATOM 599 C HIS A 43 1.735 -9.553 3.107 1.00 0.00 C ATOM 600 O HIS A 43 2.869 -9.981 2.894 1.00 0.00 O ATOM 601 CB HIS A 43 2.312 -9.703 5.536 1.00 0.00 C ATOM 602 CG HIS A 43 1.890 -9.511 6.960 1.00 0.00 C ATOM 603 ND1 HIS A 43 2.361 -10.289 7.997 1.00 0.00 N ATOM 604 CD2 HIS A 43 1.036 -8.620 7.518 1.00 0.00 C ATOM 605 CE1 HIS A 43 1.813 -9.886 9.130 1.00 0.00 C ATOM 606 NE2 HIS A 43 1.006 -8.875 8.867 1.00 0.00 N ATOM 0 H HIS A 43 -0.726 -9.038 5.069 1.00 0.00 H new ATOM 0 HA HIS A 43 1.233 -8.102 4.596 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.486 -10.764 5.357 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.262 -9.193 5.375 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.482 -7.852 6.999 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.995 -10.312 10.106 1.00 0.00 H new ATOM 0 HE2 HIS A 43 0.450 -8.366 9.554 1.00 0.00 H new ATOM 614 N GLN A 44 0.833 -9.381 2.146 1.00 0.00 N ATOM 615 CA GLN A 44 1.131 -9.694 0.754 1.00 0.00 C ATOM 616 C GLN A 44 2.281 -8.836 0.237 1.00 0.00 C ATOM 617 O GLN A 44 3.327 -9.353 -0.153 1.00 0.00 O ATOM 618 CB GLN A 44 -0.109 -9.482 -0.115 1.00 0.00 C ATOM 619 CG GLN A 44 -1.269 -10.396 0.246 1.00 0.00 C ATOM 620 CD GLN A 44 -2.224 -9.763 1.239 1.00 0.00 C ATOM 621 OE1 GLN A 44 -1.814 -9.305 2.306 1.00 0.00 O ATOM 622 NE2 GLN A 44 -3.505 -9.733 0.892 1.00 0.00 N ATOM 0 H GLN A 44 -0.110 -9.027 2.306 1.00 0.00 H new ATOM 0 HA GLN A 44 1.430 -10.741 0.700 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.433 -8.445 -0.025 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.158 -9.643 -1.160 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.815 -10.659 -0.660 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -0.879 -11.324 0.664 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.800 -10.124 -0.002 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.194 -9.318 1.520 1.00 0.00 H new ATOM 631 N GLY A 45 2.080 -7.522 0.239 1.00 0.00 N ATOM 632 CA GLY A 45 3.109 -6.613 -0.233 1.00 0.00 C ATOM 633 C GLY A 45 3.233 -5.378 0.637 1.00 0.00 C ATOM 634 O GLY A 45 2.781 -5.368 1.781 1.00 0.00 O ATOM 0 H GLY A 45 1.223 -7.070 0.559 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.066 -7.134 -0.258 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.883 -6.312 -1.256 1.00 0.00 H new ATOM 638 N MET A 46 3.851 -4.334 0.093 1.00 0.00 N ATOM 639 CA MET A 46 4.034 -3.088 0.828 1.00 0.00 C ATOM 640 C MET A 46 3.343 -1.930 0.115 1.00 0.00 C ATOM 641 O MET A 46 3.324 -1.866 -1.115 1.00 0.00 O ATOM 642 CB MET A 46 5.524 -2.783 0.994 1.00 0.00 C ATOM 643 CG MET A 46 6.336 -3.971 1.483 1.00 0.00 C ATOM 644 SD MET A 46 7.895 -3.481 2.244 1.00 0.00 S ATOM 645 CE MET A 46 7.328 -2.928 3.851 1.00 0.00 C ATOM 0 H MET A 46 4.233 -4.326 -0.853 1.00 0.00 H new ATOM 0 HA MET A 46 3.583 -3.207 1.813 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.926 -2.447 0.038 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.642 -1.959 1.697 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.746 -4.537 2.204 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.539 -4.637 0.644 1.00 0.00 H new ATOM 0 HE1 MET A 46 8.188 -2.710 4.485 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.725 -2.027 3.734 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.726 -3.710 4.313 1.00 0.00 H new ATOM 655 N LYS A 47 2.775 -1.015 0.894 1.00 0.00 N ATOM 656 CA LYS A 47 2.083 0.141 0.338 1.00 0.00 C ATOM 657 C LYS A 47 2.610 1.436 0.948 1.00 0.00 C ATOM 658 O LYS A 47 2.753 1.547 2.166 1.00 0.00 O ATOM 659 CB LYS A 47 0.577 0.027 0.583 1.00 0.00 C ATOM 660 CG LYS A 47 -0.190 1.299 0.266 1.00 0.00 C ATOM 661 CD LYS A 47 -1.622 1.000 -0.144 1.00 0.00 C ATOM 662 CE LYS A 47 -2.471 0.596 1.051 1.00 0.00 C ATOM 663 NZ LYS A 47 -3.911 0.912 0.840 1.00 0.00 N ATOM 0 H LYS A 47 2.781 -1.052 1.913 1.00 0.00 H new ATOM 0 HA LYS A 47 2.270 0.162 -0.736 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.180 -0.787 -0.023 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.406 -0.239 1.626 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -0.189 1.952 1.139 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.314 1.838 -0.536 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.056 1.879 -0.620 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.630 0.200 -0.884 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.357 -0.473 1.233 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.113 1.112 1.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.456 0.622 1.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.024 1.935 0.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.260 0.400 0.005 1.00 0.00 H new ATOM 677 N CYS A 48 2.898 2.413 0.094 1.00 0.00 N ATOM 678 CA CYS A 48 3.408 3.701 0.549 1.00 0.00 C ATOM 679 C CYS A 48 2.307 4.517 1.219 1.00 0.00 C ATOM 680 O CYS A 48 1.122 4.212 1.081 1.00 0.00 O ATOM 681 CB CYS A 48 3.995 4.484 -0.627 1.00 0.00 C ATOM 682 SG CYS A 48 5.153 5.803 -0.138 1.00 0.00 S ATOM 0 H CYS A 48 2.787 2.337 -0.917 1.00 0.00 H new ATOM 0 HA CYS A 48 4.193 3.514 1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.511 3.790 -1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.179 4.925 -1.199 1.00 0.00 H new ATOM 0 HG CYS A 48 6.220 5.741 -0.879 1.00 0.00 H new ATOM 687 N ASP A 49 2.706 5.555 1.945 1.00 0.00 N ATOM 688 CA ASP A 49 1.754 6.417 2.636 1.00 0.00 C ATOM 689 C ASP A 49 1.620 7.759 1.924 1.00 0.00 C ATOM 690 O ASP A 49 0.715 8.542 2.216 1.00 0.00 O ATOM 691 CB ASP A 49 2.190 6.636 4.085 1.00 0.00 C ATOM 692 CG ASP A 49 1.151 7.386 4.895 1.00 0.00 C ATOM 693 OD1 ASP A 49 -0.055 7.190 4.640 1.00 0.00 O ATOM 694 OD2 ASP A 49 1.545 8.170 5.785 1.00 0.00 O ATOM 0 H ASP A 49 3.683 5.820 2.071 1.00 0.00 H new ATOM 0 HA ASP A 49 0.782 5.923 2.628 1.00 0.00 H new ATOM 0 HB2 ASP A 49 2.384 5.671 4.553 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.128 7.191 4.099 1.00 0.00 H new ATOM 699 N THR A 50 2.526 8.020 0.987 1.00 0.00 N ATOM 700 CA THR A 50 2.511 9.268 0.234 1.00 0.00 C ATOM 701 C THR A 50 2.169 9.023 -1.231 1.00 0.00 C ATOM 702 O THR A 50 1.567 9.871 -1.889 1.00 0.00 O ATOM 703 CB THR A 50 3.868 9.992 0.319 1.00 0.00 C ATOM 704 OG1 THR A 50 3.814 11.221 -0.415 1.00 0.00 O ATOM 705 CG2 THR A 50 4.983 9.116 -0.230 1.00 0.00 C ATOM 0 H THR A 50 3.280 7.383 0.731 1.00 0.00 H new ATOM 0 HA THR A 50 1.743 9.898 0.683 1.00 0.00 H new ATOM 0 HB THR A 50 4.077 10.204 1.367 1.00 0.00 H new ATOM 0 HG1 THR A 50 4.680 11.676 -0.355 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.932 9.648 -0.160 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.040 8.194 0.349 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.778 8.877 -1.273 1.00 0.00 H new ATOM 713 N CYS A 51 2.556 7.856 -1.736 1.00 0.00 N ATOM 714 CA CYS A 51 2.291 7.498 -3.124 1.00 0.00 C ATOM 715 C CYS A 51 1.448 6.228 -3.207 1.00 0.00 C ATOM 716 O CYS A 51 1.078 5.786 -4.294 1.00 0.00 O ATOM 717 CB CYS A 51 3.605 7.301 -3.882 1.00 0.00 C ATOM 718 SG CYS A 51 4.389 5.681 -3.603 1.00 0.00 S ATOM 0 H CYS A 51 3.054 7.142 -1.204 1.00 0.00 H new ATOM 0 HA CYS A 51 1.733 8.314 -3.583 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.418 7.423 -4.949 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.302 8.086 -3.588 1.00 0.00 H new ATOM 0 HG CYS A 51 4.902 5.647 -2.409 1.00 0.00 H new ATOM 723 N ASP A 52 1.149 5.648 -2.050 1.00 0.00 N ATOM 724 CA ASP A 52 0.349 4.430 -1.990 1.00 0.00 C ATOM 725 C ASP A 52 0.637 3.531 -3.189 1.00 0.00 C ATOM 726 O ASP A 52 -0.277 3.122 -3.904 1.00 0.00 O ATOM 727 CB ASP A 52 -1.141 4.775 -1.942 1.00 0.00 C ATOM 728 CG ASP A 52 -1.629 5.412 -3.228 1.00 0.00 C ATOM 729 OD1 ASP A 52 -1.456 6.639 -3.384 1.00 0.00 O ATOM 730 OD2 ASP A 52 -2.186 4.685 -4.077 1.00 0.00 O ATOM 0 H ASP A 52 1.448 6.001 -1.141 1.00 0.00 H new ATOM 0 HA ASP A 52 0.619 3.892 -1.082 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.715 3.869 -1.748 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -1.327 5.454 -1.110 1.00 0.00 H new ATOM 735 N MET A 53 1.914 3.229 -3.402 1.00 0.00 N ATOM 736 CA MET A 53 2.322 2.379 -4.514 1.00 0.00 C ATOM 737 C MET A 53 2.519 0.938 -4.053 1.00 0.00 C ATOM 738 O MET A 53 3.386 0.655 -3.228 1.00 0.00 O ATOM 739 CB MET A 53 3.613 2.908 -5.141 1.00 0.00 C ATOM 740 CG MET A 53 3.974 2.230 -6.453 1.00 0.00 C ATOM 741 SD MET A 53 5.369 3.017 -7.281 1.00 0.00 S ATOM 742 CE MET A 53 6.698 1.900 -6.842 1.00 0.00 C ATOM 0 H MET A 53 2.683 3.560 -2.820 1.00 0.00 H new ATOM 0 HA MET A 53 1.530 2.397 -5.262 1.00 0.00 H new ATOM 0 HB2 MET A 53 3.512 3.980 -5.311 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.432 2.773 -4.435 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.213 1.184 -6.263 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.108 2.244 -7.115 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.652 2.333 -7.143 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.697 1.739 -5.764 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.555 0.947 -7.351 1.00 0.00 H new ATOM 752 N ASN A 54 1.708 0.033 -4.591 1.00 0.00 N ATOM 753 CA ASN A 54 1.794 -1.378 -4.233 1.00 0.00 C ATOM 754 C ASN A 54 3.018 -2.028 -4.870 1.00 0.00 C ATOM 755 O ASN A 54 3.294 -1.831 -6.054 1.00 0.00 O ATOM 756 CB ASN A 54 0.526 -2.114 -4.671 1.00 0.00 C ATOM 757 CG ASN A 54 -0.733 -1.318 -4.387 1.00 0.00 C ATOM 758 OD1 ASN A 54 -0.945 -0.247 -4.955 1.00 0.00 O ATOM 759 ND2 ASN A 54 -1.575 -1.840 -3.503 1.00 0.00 N ATOM 0 H ASN A 54 0.984 0.251 -5.276 1.00 0.00 H new ATOM 0 HA ASN A 54 1.891 -1.447 -3.150 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.584 -2.328 -5.738 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.470 -3.073 -4.156 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -2.439 -1.350 -3.270 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -1.358 -2.731 -3.057 1.00 0.00 H new ATOM 766 N VAL A 55 3.750 -2.803 -4.077 1.00 0.00 N ATOM 767 CA VAL A 55 4.945 -3.483 -4.563 1.00 0.00 C ATOM 768 C VAL A 55 5.315 -4.656 -3.661 1.00 0.00 C ATOM 769 O VAL A 55 4.857 -4.745 -2.521 1.00 0.00 O ATOM 770 CB VAL A 55 6.143 -2.519 -4.650 1.00 0.00 C ATOM 771 CG1 VAL A 55 5.912 -1.477 -5.733 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.392 -1.856 -3.304 1.00 0.00 C ATOM 0 H VAL A 55 3.537 -2.976 -3.095 1.00 0.00 H new ATOM 0 HA VAL A 55 4.714 -3.855 -5.561 1.00 0.00 H new ATOM 0 HB VAL A 55 7.031 -3.093 -4.916 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.769 -0.805 -5.780 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.788 -1.974 -6.695 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.014 -0.904 -5.501 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.242 -1.178 -3.384 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.507 -1.294 -3.006 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.606 -2.620 -2.556 1.00 0.00 H new ATOM 782 N HIS A 56 6.147 -5.554 -4.179 1.00 0.00 N ATOM 783 CA HIS A 56 6.580 -6.722 -3.420 1.00 0.00 C ATOM 784 C HIS A 56 7.599 -6.330 -2.354 1.00 0.00 C ATOM 785 O HIS A 56 8.310 -5.335 -2.496 1.00 0.00 O ATOM 786 CB HIS A 56 7.182 -7.770 -4.356 1.00 0.00 C ATOM 787 CG HIS A 56 6.229 -8.252 -5.407 1.00 0.00 C ATOM 788 ND1 HIS A 56 6.068 -7.621 -6.623 1.00 0.00 N ATOM 789 CD2 HIS A 56 5.386 -9.311 -5.420 1.00 0.00 C ATOM 790 CE1 HIS A 56 5.166 -8.270 -7.337 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.737 -9.300 -6.630 1.00 0.00 N ATOM 0 H HIS A 56 6.535 -5.495 -5.121 1.00 0.00 H new ATOM 0 HA HIS A 56 5.707 -7.147 -2.925 1.00 0.00 H new ATOM 0 HB2 HIS A 56 8.063 -7.349 -4.841 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.520 -8.622 -3.765 1.00 0.00 H new ATOM 0 HD2 HIS A 56 5.249 -10.031 -4.626 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.835 -8.004 -8.330 1.00 0.00 H new ATOM 0 HE2 HIS A 56 4.037 -9.977 -6.934 1.00 0.00 H new ATOM 799 N LYS A 57 7.663 -7.118 -1.286 1.00 0.00 N ATOM 800 CA LYS A 57 8.595 -6.855 -0.196 1.00 0.00 C ATOM 801 C LYS A 57 10.034 -6.845 -0.700 1.00 0.00 C ATOM 802 O LYS A 57 10.890 -6.158 -0.144 1.00 0.00 O ATOM 803 CB LYS A 57 8.436 -7.908 0.903 1.00 0.00 C ATOM 804 CG LYS A 57 7.427 -7.523 1.972 1.00 0.00 C ATOM 805 CD LYS A 57 8.075 -6.722 3.089 1.00 0.00 C ATOM 806 CE LYS A 57 8.673 -7.631 4.152 1.00 0.00 C ATOM 807 NZ LYS A 57 7.621 -8.260 4.999 1.00 0.00 N ATOM 0 H LYS A 57 7.080 -7.944 -1.152 1.00 0.00 H new ATOM 0 HA LYS A 57 8.366 -5.872 0.215 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.131 -8.851 0.450 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.404 -8.079 1.374 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.625 -6.938 1.522 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.972 -8.423 2.385 1.00 0.00 H new ATOM 0 HD2 LYS A 57 8.855 -6.083 2.675 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.334 -6.066 3.545 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.267 -8.409 3.672 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.351 -7.056 4.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 8.057 -8.660 5.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.919 -7.542 5.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.151 -9.018 4.463 1.00 0.00 H new ATOM 821 N GLN A 58 10.292 -7.610 -1.756 1.00 0.00 N ATOM 822 CA GLN A 58 11.628 -7.687 -2.335 1.00 0.00 C ATOM 823 C GLN A 58 11.798 -6.661 -3.450 1.00 0.00 C ATOM 824 O GLN A 58 12.899 -6.465 -3.965 1.00 0.00 O ATOM 825 CB GLN A 58 11.891 -9.094 -2.876 1.00 0.00 C ATOM 826 CG GLN A 58 11.057 -9.442 -4.097 1.00 0.00 C ATOM 827 CD GLN A 58 11.539 -10.699 -4.794 1.00 0.00 C ATOM 828 OE1 GLN A 58 12.582 -11.254 -4.447 1.00 0.00 O ATOM 829 NE2 GLN A 58 10.780 -11.156 -5.783 1.00 0.00 N ATOM 0 H GLN A 58 9.594 -8.185 -2.228 1.00 0.00 H new ATOM 0 HA GLN A 58 12.351 -7.466 -1.550 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.947 -9.185 -3.130 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.689 -9.820 -2.089 1.00 0.00 H new ATOM 0 HG2 GLN A 58 10.017 -9.574 -3.797 1.00 0.00 H new ATOM 0 HG3 GLN A 58 11.083 -8.609 -4.799 1.00 0.00 H new ATOM 0 HE21 GLN A 58 9.923 -10.664 -6.037 1.00 0.00 H new ATOM 0 HE22 GLN A 58 11.054 -11.999 -6.288 1.00 0.00 H new ATOM 838 N CYS A 59 10.701 -6.008 -3.819 1.00 0.00 N ATOM 839 CA CYS A 59 10.728 -5.001 -4.874 1.00 0.00 C ATOM 840 C CYS A 59 11.094 -3.632 -4.310 1.00 0.00 C ATOM 841 O CYS A 59 11.815 -2.860 -4.942 1.00 0.00 O ATOM 842 CB CYS A 59 9.370 -4.930 -5.574 1.00 0.00 C ATOM 843 SG CYS A 59 9.223 -6.024 -7.024 1.00 0.00 S ATOM 0 H CYS A 59 9.782 -6.158 -3.403 1.00 0.00 H new ATOM 0 HA CYS A 59 11.489 -5.291 -5.599 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.590 -5.187 -4.857 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.188 -3.902 -5.888 1.00 0.00 H new ATOM 0 HG CYS A 59 8.102 -6.679 -6.961 1.00 0.00 H new ATOM 848 N VAL A 60 10.592 -3.337 -3.114 1.00 0.00 N ATOM 849 CA VAL A 60 10.867 -2.061 -2.463 1.00 0.00 C ATOM 850 C VAL A 60 12.363 -1.767 -2.439 1.00 0.00 C ATOM 851 O VAL A 60 12.777 -0.610 -2.365 1.00 0.00 O ATOM 852 CB VAL A 60 10.327 -2.040 -1.021 1.00 0.00 C ATOM 853 CG1 VAL A 60 8.806 -2.017 -1.020 1.00 0.00 C ATOM 854 CG2 VAL A 60 10.852 -3.234 -0.238 1.00 0.00 C ATOM 0 H VAL A 60 9.993 -3.964 -2.577 1.00 0.00 H new ATOM 0 HA VAL A 60 10.359 -1.292 -3.045 1.00 0.00 H new ATOM 0 HB VAL A 60 10.680 -1.132 -0.533 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.443 -2.002 0.008 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.455 -1.126 -1.541 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.428 -2.906 -1.526 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.460 -3.203 0.779 1.00 0.00 H new ATOM 0 HG22 VAL A 60 10.531 -4.156 -0.722 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.941 -3.199 -0.208 1.00 0.00 H new ATOM 864 N ILE A 61 13.168 -2.822 -2.503 1.00 0.00 N ATOM 865 CA ILE A 61 14.619 -2.677 -2.490 1.00 0.00 C ATOM 866 C ILE A 61 15.131 -2.152 -3.827 1.00 0.00 C ATOM 867 O ILE A 61 16.154 -1.471 -3.887 1.00 0.00 O ATOM 868 CB ILE A 61 15.316 -4.014 -2.176 1.00 0.00 C ATOM 869 CG1 ILE A 61 16.763 -3.770 -1.743 1.00 0.00 C ATOM 870 CG2 ILE A 61 15.266 -4.934 -3.386 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.398 -4.961 -1.061 1.00 0.00 C ATOM 0 H ILE A 61 12.841 -3.786 -2.564 1.00 0.00 H new ATOM 0 HA ILE A 61 14.857 -1.959 -1.705 1.00 0.00 H new ATOM 0 HB ILE A 61 14.788 -4.499 -1.355 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.356 -3.504 -2.618 1.00 0.00 H new ATOM 0 HG13 ILE A 61 16.792 -2.916 -1.067 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.763 -5.875 -3.149 1.00 0.00 H new ATOM 0 HG22 ILE A 61 14.227 -5.129 -3.652 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.772 -4.458 -4.226 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.423 -4.717 -0.782 1.00 0.00 H new ATOM 0 HD12 ILE A 61 16.829 -5.214 -0.167 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.401 -5.812 -1.742 1.00 0.00 H new ATOM 883 N ASN A 62 14.410 -2.471 -4.897 1.00 0.00 N ATOM 884 CA ASN A 62 14.790 -2.030 -6.234 1.00 0.00 C ATOM 885 C ASN A 62 14.325 -0.599 -6.488 1.00 0.00 C ATOM 886 O ASN A 62 15.027 0.190 -7.121 1.00 0.00 O ATOM 887 CB ASN A 62 14.198 -2.966 -7.290 1.00 0.00 C ATOM 888 CG ASN A 62 14.867 -4.327 -7.297 1.00 0.00 C ATOM 889 OD1 ASN A 62 15.895 -4.522 -7.944 1.00 0.00 O ATOM 890 ND2 ASN A 62 14.283 -5.276 -6.575 1.00 0.00 N ATOM 0 H ASN A 62 13.560 -3.033 -4.864 1.00 0.00 H new ATOM 0 HA ASN A 62 15.877 -2.057 -6.303 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.131 -3.090 -7.105 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.300 -2.509 -8.274 1.00 0.00 H new ATOM 0 HD21 ASN A 62 14.686 -6.212 -6.541 1.00 0.00 H new ATOM 0 HD22 ASN A 62 13.431 -5.069 -6.054 1.00 0.00 H new ATOM 897 N VAL A 63 13.138 -0.271 -5.989 1.00 0.00 N ATOM 898 CA VAL A 63 12.579 1.064 -6.160 1.00 0.00 C ATOM 899 C VAL A 63 13.595 2.137 -5.783 1.00 0.00 C ATOM 900 O VAL A 63 14.305 2.031 -4.783 1.00 0.00 O ATOM 901 CB VAL A 63 11.309 1.255 -5.309 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.780 2.674 -5.450 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.248 0.239 -5.703 1.00 0.00 C ATOM 0 H VAL A 63 12.545 -0.912 -5.463 1.00 0.00 H new ATOM 0 HA VAL A 63 12.320 1.166 -7.214 1.00 0.00 H new ATOM 0 HB VAL A 63 11.565 1.092 -4.262 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.883 2.790 -4.842 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.539 3.380 -5.115 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.538 2.870 -6.495 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.357 0.388 -5.092 1.00 0.00 H new ATOM 0 HG22 VAL A 63 9.993 0.369 -6.755 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.632 -0.769 -5.545 1.00 0.00 H new ATOM 913 N PRO A 64 13.667 3.197 -6.602 1.00 0.00 N ATOM 914 CA PRO A 64 14.593 4.311 -6.375 1.00 0.00 C ATOM 915 C PRO A 64 14.203 5.150 -5.163 1.00 0.00 C ATOM 916 O PRO A 64 13.022 5.400 -4.923 1.00 0.00 O ATOM 917 CB PRO A 64 14.475 5.137 -7.658 1.00 0.00 C ATOM 918 CG PRO A 64 13.120 4.820 -8.190 1.00 0.00 C ATOM 919 CD PRO A 64 12.851 3.390 -7.813 1.00 0.00 C ATOM 0 HA PRO A 64 15.605 3.964 -6.167 1.00 0.00 H new ATOM 0 HB2 PRO A 64 14.581 6.202 -7.454 1.00 0.00 H new ATOM 0 HB3 PRO A 64 15.253 4.871 -8.373 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.368 5.484 -7.763 1.00 0.00 H new ATOM 0 HG3 PRO A 64 13.085 4.952 -9.271 1.00 0.00 H new ATOM 0 HD2 PRO A 64 11.793 3.219 -7.616 1.00 0.00 H new ATOM 0 HD3 PRO A 64 13.143 2.703 -8.608 1.00 0.00 H new ATOM 927 N SER A 65 15.203 5.584 -4.403 1.00 0.00 N ATOM 928 CA SER A 65 14.964 6.393 -3.214 1.00 0.00 C ATOM 929 C SER A 65 13.857 7.412 -3.463 1.00 0.00 C ATOM 930 O SER A 65 13.088 7.745 -2.560 1.00 0.00 O ATOM 931 CB SER A 65 16.248 7.110 -2.793 1.00 0.00 C ATOM 932 OG SER A 65 16.796 7.850 -3.870 1.00 0.00 O ATOM 0 H SER A 65 16.187 5.389 -4.590 1.00 0.00 H new ATOM 0 HA SER A 65 14.647 5.728 -2.410 1.00 0.00 H new ATOM 0 HB2 SER A 65 16.038 7.779 -1.958 1.00 0.00 H new ATOM 0 HB3 SER A 65 16.977 6.380 -2.441 1.00 0.00 H new ATOM 0 HG SER A 65 17.615 8.300 -3.574 1.00 0.00 H new ATOM 938 N LEU A 66 13.782 7.905 -4.695 1.00 0.00 N ATOM 939 CA LEU A 66 12.769 8.887 -5.066 1.00 0.00 C ATOM 940 C LEU A 66 11.366 8.330 -4.848 1.00 0.00 C ATOM 941 O LEU A 66 11.168 7.116 -4.801 1.00 0.00 O ATOM 942 CB LEU A 66 12.944 9.302 -6.528 1.00 0.00 C ATOM 943 CG LEU A 66 14.308 9.885 -6.901 1.00 0.00 C ATOM 944 CD1 LEU A 66 14.290 10.412 -8.327 1.00 0.00 C ATOM 945 CD2 LEU A 66 14.701 10.987 -5.928 1.00 0.00 C ATOM 0 H LEU A 66 14.411 7.641 -5.454 1.00 0.00 H new ATOM 0 HA LEU A 66 12.896 9.762 -4.429 1.00 0.00 H new ATOM 0 HB2 LEU A 66 12.759 8.431 -7.157 1.00 0.00 H new ATOM 0 HB3 LEU A 66 12.178 10.038 -6.770 1.00 0.00 H new ATOM 0 HG LEU A 66 15.052 9.090 -6.838 1.00 0.00 H new ATOM 0 HD11 LEU A 66 15.268 10.823 -8.575 1.00 0.00 H new ATOM 0 HD12 LEU A 66 14.054 9.598 -9.013 1.00 0.00 H new ATOM 0 HD13 LEU A 66 13.535 11.193 -8.417 1.00 0.00 H new ATOM 0 HD21 LEU A 66 15.674 11.390 -6.209 1.00 0.00 H new ATOM 0 HD22 LEU A 66 13.956 11.782 -5.959 1.00 0.00 H new ATOM 0 HD23 LEU A 66 14.755 10.579 -4.919 1.00 0.00 H new ATOM 957 N CYS A 67 10.393 9.227 -4.718 1.00 0.00 N ATOM 958 CA CYS A 67 9.007 8.827 -4.507 1.00 0.00 C ATOM 959 C CYS A 67 8.049 9.921 -4.969 1.00 0.00 C ATOM 960 O CYS A 67 8.441 11.075 -5.133 1.00 0.00 O ATOM 961 CB CYS A 67 8.765 8.511 -3.030 1.00 0.00 C ATOM 962 SG CYS A 67 7.009 8.296 -2.594 1.00 0.00 S ATOM 0 H CYS A 67 10.540 10.236 -4.755 1.00 0.00 H new ATOM 0 HA CYS A 67 8.819 7.931 -5.098 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.307 7.601 -2.770 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.183 9.315 -2.424 1.00 0.00 H new ATOM 0 HG CYS A 67 6.402 9.444 -2.659 1.00 0.00 H new